[6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate

C20H17F10N3O5S — CID 171613870

IUPAC[6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H17F10N3O5S/c1-7-12(9-4-5-10(21)13(22)14(9)38-39(35,36)20(28,29)30)15(37-18(7,3)19(25,26)27)16(34)31-11-6-33(17(23)24)32-8(11)2/h4-7,12,15,17H,1-3H3,(H,31,34)/t7-,12-,15+,18+/m0/s1
InChIKeyNGWOFYAVZVBIBT-VQLHIYHQSA-N
MW601.42 g/mol
LogP5.17
Rot. Bonds6

About [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate

[6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate (PubChem CID 171613870) has the molecular formula C20H17F10N3O5S and a molecular weight of 601.42 g/mol. Its IUPAC name is [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate
PubChem CID171613870
Molecular FormulaC20H17F10N3O5S
Molecular Weight601.42 g/mol
Exact Mass601.07
IUPAC Name[6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H17F10N3O5S/c1-7-12(9-4-5-10(21)13(22)14(9)38-39(35,36)20(28,29)30)15(37-18(7,3)19(25,26)27)16(34)31-11-6-33(17(23)24)32-8(11)2/h4-7,12,15,17H,1-3H3,(H,31,34)/t7-,12-,15+,18+/m0/s1
InChIKeyNGWOFYAVZVBIBT-VQLHIYHQSA-N
XLogP5.17
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate (CID 171613870) is [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate is Cc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate?
The InChIKey is NGWOFYAVZVBIBT-VQLHIYHQSA-N. The full InChI is InChI=1S/C20H17F10N3O5S/c1-7-12(9-4-5-10(21)13(22)14(9)38-39(35,36)20(28,29)30)15(37-18(7,3)19(25,26)27)16(34)31-11-6-33(17(23)24)32-8(11)2/h4-7,12,15,17H,1-3H3,(H,31,34)/t7-,12-,15+,18+/m0/s1.
What are the key properties of [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate?
[6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate has a molecular weight of 601.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,3S,4S,5R)-2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]carbamoyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-3-yl]-2,3-difluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 171613870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).